FMODB ID: 4N6MN
Calculation Name: 1L2Y-A-MD57-58700ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | No |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 10 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -24492.994074 |
---|---|
FMO2-HF: Nuclear repulsion | 19890.736144 |
FMO2-HF: Total energy | -4602.25793 |
FMO2-MP2: Total energy | -4615.665139 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-135.543 | -123.081 | 12.74 | -10.654 | -14.548 | -0.102 |
Interaction energy analysis for fragmet #1(:1:GLN )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | 3 | GLN | 0 | 0.026 | 0.002 | 2.930 | -3.368 | -1.146 | 0.177 | -0.980 | -1.419 | -0.005 | |
4 | 4 | GLN | 0 | 0.062 | 0.028 | 5.367 | 2.995 | 3.135 | -0.001 | -0.006 | -0.133 | 0.000 | |
5 | 5 | GLN | 0 | -0.035 | -0.019 | 6.011 | -5.563 | -5.563 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.030 | 0.027 | 2.959 | -4.232 | -3.073 | 0.141 | -0.341 | -0.959 | 0.001 | |
7 | 7 | GLN | 0 | -0.018 | -0.012 | 2.423 | -15.552 | -13.026 | 1.152 | -1.650 | -2.027 | -0.021 | |
8 | 8 | GLN | 0 | 0.040 | 0.011 | 2.152 | -28.585 | -25.069 | 5.935 | -3.636 | -5.815 | -0.028 | |
9 | 9 | GLN | 0 | -0.044 | -0.025 | 2.613 | 11.400 | 12.236 | 0.147 | -0.296 | -0.688 | -0.002 | |
10 | 10 | GLN | -1 | -0.943 | -0.964 | 2.211 | -92.638 | -90.575 | 5.189 | -3.745 | -3.507 | -0.047 |